ethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C26H31N3O6 — CID 29110777

IUPACethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(OC)c(OC)c2OC)n2c1nc1ccccc12
InChIInChI=1S/C26H31N3O6/c1-6-8-15-28-24(30)20(25(31)35-7-2)21(29-18-12-10-9-11-17(18)27-26(28)29)16-13-14-19(32-3)23(34-5)22(16)33-4/h9-14,20-21H,6-8,15H2,1-5H3/t20-,21-/m0/s1
InChIKeyHAXGFUPPCQZHSK-SFTDATJTSA-N
MW481.55 g/mol
LogP3.98
Rot. Bonds9

About ethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29110777) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is ethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29110777
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Nameethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(OC)c(OC)c2OC)n2c1nc1ccccc12
InChIInChI=1S/C26H31N3O6/c1-6-8-15-28-24(30)20(25(31)35-7-2)21(29-18-12-10-9-11-17(18)27-26(28)29)16-13-14-19(32-3)23(34-5)22(16)33-4/h9-14,20-21H,6-8,15H2,1-5H3/t20-,21-/m0/s1
InChIKeyHAXGFUPPCQZHSK-SFTDATJTSA-N
XLogP3.98
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R,4R)-1-butyl-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110773
ethyl (3S,4R)-1-butyl-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110772
ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160681
ethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110827
ethyl (3R,4S)-1-butyl-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110780
ethyl 1-butyl-4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 16653652
ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110685
ethyl 1-butyl-2-oxo-4-pyridin-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 16653654
ethyl (3R,4S)-1-butyl-4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29111082
ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110811
ethyl (3S,4R)-1-butyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110752
ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110900

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29110777) is ethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(OC)c(OC)c2OC)n2c1nc1ccccc12.
What is the InChIKey of ethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is HAXGFUPPCQZHSK-SFTDATJTSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-6-8-15-28-24(30)20(25(31)35-7-2)21(29-18-12-10-9-11-17(18)27-26(28)29)16-13-14-19(32-3)23(34-5)22(16)33-4/h9-14,20-21H,6-8,15H2,1-5H3/t20-,21-/m0/s1.
What are the key properties of ethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29110777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).